1-aminobutane-2-sulfonic acid

C4H11NO3S — CID 18930800

IUPAC1-aminobutane-2-sulfonic acid
SMILESCCC(CN)S(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-2-4(3-5)9(6,7)8/h4H,2-3,5H2,1H3,(H,6,7,8)
InChIKeyFSEBHBXGQQSYMW-UHFFFAOYSA-N
MW153.20 g/mol
LogP-0.39
Rot. Bonds3

About 1-aminobutane-2-sulfonic acid

1-aminobutane-2-sulfonic acid (PubChem CID 18930800) has the molecular formula C4H11NO3S and a molecular weight of 153.20 g/mol. Its IUPAC name is 1-aminobutane-2-sulfonic acid.

Molecular Properties

Compound Name1-aminobutane-2-sulfonic acid
PubChem CID18930800
Molecular FormulaC4H11NO3S
Molecular Weight153.20 g/mol
Exact Mass153.05
IUPAC Name1-aminobutane-2-sulfonic acid
SMILESCCC(CN)S(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-2-4(3-5)9(6,7)8/h4H,2-3,5H2,1H3,(H,6,7,8)
InChIKeyFSEBHBXGQQSYMW-UHFFFAOYSA-N
XLogP-0.39
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminobutane-2-sulfonic acid?
The IUPAC name of 1-aminobutane-2-sulfonic acid (CID 18930800) is 1-aminobutane-2-sulfonic acid.
What is the SMILES notation for 1-aminobutane-2-sulfonic acid?
The canonical SMILES for 1-aminobutane-2-sulfonic acid is CCC(CN)S(=O)(=O)O.
What is the InChIKey of 1-aminobutane-2-sulfonic acid?
The InChIKey is FSEBHBXGQQSYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S/c1-2-4(3-5)9(6,7)8/h4H,2-3,5H2,1H3,(H,6,7,8).
What are the key properties of 1-aminobutane-2-sulfonic acid?
1-aminobutane-2-sulfonic acid has a molecular weight of 153.20 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobutane-2-sulfonic acid is sourced from PubChem (CID 18930800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).